Using wavelet transforms for multiresolution materials modeling

Ahmed E. Ismail, Gregory C. Rutledge, George Stephanopoulos

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

We outline how the wavelet transform, a hierarchical averaging scheme, can be used to perform both spatial and topological coarse-graining in systems with multiscale physical behavior, such as Ising lattices and polymer models. We illustrate how to create sampling mechanisms, which we call wavelet-accelerated Monte Carlo (WAMC), to study these systems and obtain qualitatively and quantitatively accurate results in orders of magnitude less time than using atomistic simulations.

Original languageEnglish (US)
Pages (from-to)689-700
Number of pages12
JournalComputers and Chemical Engineering
Volume29
Issue number4
DOIs
StatePublished - Mar 15 2005
Externally publishedYes

Keywords

  • Ising model
  • Lattice gas
  • Molecular simulation
  • Self-avoiding walks
  • Wavelets

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Computer Science Applications

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